CAS 1180002-01-0

1 2D Structure

CAS 1180002-01-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2R,9S,12R,13R,16S)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,18-trien-16-ol

2.1.2 InChI

InChI=1S/C21H30N2O/c1-12-19-18(23-22-12)11-17-15-5-4-13-10-14(24)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-17,24H,5-11H2,1-3H3,(H,22,23)/t14-,15-,16+,17+,20-,21-/m0/s1

2.1.3 InChI Key

HVPVPQFZGNASDB-XSUYJZTMSA-N

2.1.4 Canonical SMILES

CC1=C2C(=NN1)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C

2.1.5 Isomeric SMILES

CC1=C2C(=NN1)C[C@H]3[C@@]2(CC[C@@H]4[C@@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Zinc3983817

2.3 Create Date

2006-11-09

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₀N₂O
Molecular Weight	326.5 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	326.235813585 g/mol
Monoisotopic Mass	326.235813585 g/mol
Topological Polar Surface Area	48.9 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	574
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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